1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide

C12H19N3O2S2 — CID 114653800

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide
SMILESCS(=O)(=O)N1CCCC(Cn2cccc2C(N)=S)C1
InChIInChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-2-4-10(9-15)8-14-6-3-5-11(14)12(13)18/h3,5-6,10H,2,4,7-9H2,1H3,(H2,13,18)
InChIKeyHGWXVZNSCMUHHD-UHFFFAOYSA-N
MW301.44 g/mol
LogP0.79
Rot. Bonds4

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide

1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide (PubChem CID 114653800) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide
PubChem CID114653800
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide
SMILESCS(=O)(=O)N1CCCC(Cn2cccc2C(N)=S)C1
InChIInChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-2-4-10(9-15)8-14-6-3-5-11(14)12(13)18/h3,5-6,10H,2,4,7-9H2,1H3,(H2,13,18)
InChIKeyHGWXVZNSCMUHHD-UHFFFAOYSA-N
XLogP0.79
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116620114
4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116626214
1-[(1-methylsulfonylpiperidin-3-yl)methyl]indol-7-amine
CID 114935740
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
CID 81011290
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
5-chloro-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116623347
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide (CID 114653800) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide is CS(=O)(=O)N1CCCC(Cn2cccc2C(N)=S)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide?
The InChIKey is HGWXVZNSCMUHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-2-4-10(9-15)8-14-6-3-5-11(14)12(13)18/h3,5-6,10H,2,4,7-9H2,1H3,(H2,13,18).
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114653800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).